4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one

C17H28ClN3O — CID 53353685

IUPAC4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one
SMILESCCCNc1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1Cl
InChIInChI=1S/C17H28ClN3O/c1-6-7-19-13-10-20-21(15(22)14(13)18)12-8-16(2,3)11-17(4,5)9-12/h10,12,19H,6-9,11H2,1-5H3
InChIKeyYMCXJOJJPKTDCH-UHFFFAOYSA-N
MW325.88 g/mol
LogP4.50
Rot. Bonds4

About 4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one

4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one (PubChem CID 53353685) has the molecular formula C17H28ClN3O and a molecular weight of 325.88 g/mol. Its IUPAC name is 4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one
PubChem CID53353685
Molecular FormulaC17H28ClN3O
Molecular Weight325.88 g/mol
Exact Mass325.19
IUPAC Name4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one
SMILESCCCNc1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1Cl
InChIInChI=1S/C17H28ClN3O/c1-6-7-19-13-10-20-21(15(22)14(13)18)12-8-16(2,3)11-17(4,5)9-12/h10,12,19H,6-9,11H2,1-5H3
InChIKeyYMCXJOJJPKTDCH-UHFFFAOYSA-N
XLogP4.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one (CID 53353685) is 4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one is CCCNc1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one?
The InChIKey is YMCXJOJJPKTDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3O/c1-6-7-19-13-10-20-21(15(22)14(13)18)12-8-16(2,3)11-17(4,5)9-12/h10,12,19H,6-9,11H2,1-5H3.
What are the key properties of 4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one?
4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one has a molecular weight of 325.88 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one is sourced from PubChem (CID 53353685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).